(1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C22H28N2O5 — CID 149067855

About (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 149067855) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 149067855
• Molecular Formula: C22H28N2O5
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.20
• IUPAC Name: (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: COc1ccc(CCN2CCC(NC(=O)C3C(C(=O)O)[C@@H]4C=C[C@@H]3O4)CC2)cc1
• InChI: InChI=1S/C22H28N2O5/c1-28-16-4-2-14(3-5-16)8-11-24-12-9-15(10-13-24)23-21(25)19-17-6-7-18(29-17)20(19)22(26)27/h2-7,15,17-20H,8-13H2,1H3,(H,23,25)(H,26,27)/t17-,18-,19?,20?/m0/s1
• InChIKey: QNEVUDLNHBJAPK-VCAKUFKGSA-N
• XLogP: 1.47
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 149067855) is (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(CCN2CCC(NC(=O)C3C(C(=O)O)[C@@H]4C=C[C@@H]3O4)CC2)cc1.

What is the InChIKey of (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is QNEVUDLNHBJAPK-VCAKUFKGSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-16-4-2-14(3-5-16)8-11-24-12-9-15(10-13-24)23-21(25)19-17-6-7-18(29-17)20(19)22(26)27/h2-7,15,17-20H,8-13H2,1H3,(H,23,25)(H,26,27)/t17-,18-,19?,20?/m0/s1.

What are the key properties of (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 149067855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).